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bpbond avatar bpbond commented on July 21, 2024 1

@kaizadp Did you perhaps change the example code incorrectly in 9a13165 ?

On this branch, the two files in inst/extdata/kfp_hysteresis/spectra_mnova are 29.csv and 34.csv, which are both two-column, no header. But the example is

sdir <- system.file("extdata", "kfp_hysteresis", "spectra_mnova", package = "nmrrr")
nmr_import_peaks(path = sdir, method = "multiple columns")

...and "multiple columns" is expecting to see nine-column groups. 😮

The old nmr_import_peaks example (on the master branch) is

pdir <- system.file("extdata", "meb_burn", "peaks_topspin", package = "nmrrr")
nmr_import_peaks(path = pdir, method = "topspin")

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bpbond avatar bpbond commented on July 21, 2024 1

Also, we can look/talk about file sizes. But it's OK to have extra stuff in the repo that's not in the package, I think.

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kaizadp avatar kaizadp commented on July 21, 2024

also -- our spectra files were really big for some of the examples (amp and meb). I tried really hard, but was unable to bring down the file size significantly. So I moved those to the old folder for now, so they are not part of the package. Can we leave them on the GitHub repo, so users can play with these datasets if they want? Or if it's not in the package, it should not be in the repo?

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kaizadp avatar kaizadp commented on July 21, 2024

UGH.

  1. The issue with nmr_import_peaks examples was because of wrong file paths (sigh). Now fixed.
    9a0c124
    6c3113e

  2. The spectra files were somehow messed up when I tried to shorten them by deleting rows outside of 0-10 ppm. Something to do with how the files were saved from MNova? Fixed those by re-exporting only 0-10 ppm data directly from MNova.
    f6f3e78
    4244917

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